N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide

C27H23F2N5O2S2 — CID 143455254

About N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide

N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide (PubChem CID 143455254) has the molecular formula C27H23F2N5O2S2 and a molecular weight of 551.64 g/mol. Its IUPAC name is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide
• PubChem CID: 143455254
• Molecular Formula: C27H23F2N5O2S2
• Molecular Weight: 551.64 g/mol
• Exact Mass: 551.13
• IUPAC Name: N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide
• SMILES: CCn1cnc(-c2cc3nccc(Oc4ccc(NC(S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c1
• InChI: InChI=1S/C27H23F2N5O2S2/c1-2-34-14-21(31-15-34)24-13-20-26(38-24)23(9-10-30-20)36-22-8-7-18(12-19(22)29)32-27(37)33-25(35)11-16-3-5-17(28)6-4-16/h3-10,12-15,27,32,37H,2,11H2,1H3,(H,33,35)
• InChIKey: WMMOZMGCPMAYMT-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 81.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide (CID 143455254) is N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide is CCn1cnc(-c2cc3nccc(Oc4ccc(NC(S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)c1.

What is the InChIKey of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide?

The InChIKey is WMMOZMGCPMAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N5O2S2/c1-2-34-14-21(31-15-34)24-13-20-26(38-24)23(9-10-30-20)36-22-8-7-18(12-19(22)29)32-27(37)33-25(35)11-16-3-5-17(28)6-4-16/h3-10,12-15,27,32,37H,2,11H2,1H3,(H,33,35).

What are the key properties of N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide?

N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 551.64 g/mol, XLogP of 6.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[2-(1-ethylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxy-3-fluoroanilino]-sulfanylmethyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 143455254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).